ACCESSION: MSBNK-BAFG-CSL2311108222
RECORD_TITLE: 2,4,7,9-Tetramethyl-5-decyne-4,7-diol; LC-ESI-QTOF; MS2; 20 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 2,4,7,9-Tetramethyl-5-decyne-4,7-diol
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₄H₂₆O₂
CH$EXACT_MASS: 226.1933
CH$SMILES: CC(C)CC(C)(O)C#CC(C)(O)CC(C)C
CH$IUPAC: InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3
CH$LINK: CAS 126-86-3
CH$LINK: INCHIKEY LXOFYPKXCSULTL-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.4 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 209.1898
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a4i-2970000000-1ee362a298f6c7067323
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  83.09 1.799 71
  85.1037 1.6847 67
  95.0874 4.3884 175
  107.0868 2.1022 83
  109.1028 2.3709 94
  111.081 1.4274 56
  121.103 1.6837 67
  125.0975 6.2121 247
  135.1171 4.7719 190
  139.1124 1.3902 55
  153.1275 7.4079 295
  167.1436 2.205 87
  191.1806 2.0189 80
  209.1902 25.0418 999
//